We have developed a new method to accurately account for solvation effects in
semiempirical quantum mechanics based on a polarizable continuum model (PCM). The …

Many industrially and environmentally relevant reactions occur in the liquid phase. An
accurate prediction of the rate constants is needed to analyze the intricate kinetic …

In this work, we review recent studies in the field of computational solvation. Methods at
different scales from ab initio to force field calculations with both implicit solvent and explicit …

Predicting values of the solvation free energy of ionic solutes is essential in chemical and
biological processes as this property is required to model kinetics, electrochemical …

Accurate calculation of the solvation free energy of single ions remains an important goal,
involving development in the dielectric continuum solvation models, and statistical …

Computational benchmark data for complexes requires accurate models of anharmonic
torsional motion. State-of-the-art hindered rotor treatments come with a number of difficulties …

The solubility of kojic acid in seven pure solvents (isopropanol, n-butanol, 2-butanol, n-
pentanol, acetonitrile, methyl acetate, THF) and two binary solvents (2-methoxyethanol+ …

The quantification of Lewis acidity is of fundamental and applied importance in chemistry.
However, if neutral and charged Lewis acids are compared, a coherent ranking has been …

Solvents strongly affect reaction‐based chemical processes. Process design, therefore,
needs to integrate solvent design. For this purpose, the integrated computer‐aided …

Although charged solutes are common in many chemical systems, traditional solvation
models perform poorly in calculating solvation energies of ions. One major obstacle is the …